calc = trn.create_calc(label=label, dblabel=dblabel) ann = Annealer( calc=calc, images=train_traj, Tmax=20, Tmin=1, steps=2000, train_forces=True ) force_amp_name = trn.train_calc(calc, train_traj) label = calc.label dblabel = label + "-test" energy_rmse, force_rmse, energy_exact, energy_diff, force_exact, force_diff = calculate_error( energy_amp_name, images=test_traj, label=label, dblabel=dblabel ) plter.plot_amp_error( energy_noforcetrain, force_noforcetrain, energy_rmse, force_rmse, energy_exact, energy_diff, force_exact, force_diff, ) label = calc.label dblabel = label + "-test" energy_rmse, force_rmse, energy_exact, energy_diff, force_exact, force_diff = calculate_error( force_amp_name, images=test_traj, label=label, dblabel=dblabel ) plter.plot_amp_error( energy_forcetrain, force_forcetrain, energy_rmse, force_rmse,
energy_plot = system + "_" + "energy.png" plter.plot_energy_diff(energy_plot, legend, steps, energy_exact, energy_amp) steps, msd = anl.calculate_msd(test_traj, save_interval=save_interval) steps, amp_msd = anl.calculate_msd(amp_test_traj, save_interval=save_interval) msd_plot = system + "_" + "msd.png" plter.plot_msd(msd_plot, legend, steps, msd, amp_msd) energy_rmse, force_rmse, energy_exact, energy_diff, force_exact, force_diff = calculate_error( "calcs/force-trained.amp", test_traj, label="amp", dblabel="amp" ) plter.plot_amp_error( system + "_" + "energy_error.png", system + "_" + "force_error.png", energy_rmse, force_rmse, energy_exact, energy_diff, force_exact, force_diff, ) test_sizes = [ (1, 1, 1), (1, 1, 2), (1, 2, 2), (2, 2, 2), (2, 2, 3), (2, 3, 3), (3, 3, 3), (3, 3, 4), (3, 4, 4),